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All results from a given calculation for MgCO3 (Magnesium Carbonate)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-460.020320
Energy at 298.15K-460.022091
HF Energy-459.533295
Nuclear repulsion energy184.991063
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1785 1698 322.37      
2 A1 821 781 28.72      
3 A1 800 761 92.97      
4 A1 530 504 86.66      
5 B1 734 698 17.86      
6 B1 166 157 50.20      
7 B2 886 843 344.17      
8 B2 635 604 62.98      
9 B2 527 501 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3441.4 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 3273.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/3-21G*
ABC
0.37113 0.13719 0.10016

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.725
O2 0.000 0.000 -1.947
Mg3 0.000 0.000 1.522
O4 0.000 1.192 0.104
O5 0.000 -1.192 0.104

Atom - Atom Distances (Å)
  C1 O2 Mg3 O4 O5
C11.22202.24741.45171.4517
O21.22203.46942.37212.3721
Mg32.24743.46941.85241.8524
O41.45172.37211.85242.3832
O51.45172.37211.85242.3832

picture of Magnesium Carbonate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O4 Mg3 84.794 C1 O5 Mg3 84.794
O2 C1 O4 124.831 O2 C1 O5 124.831
O4 C1 O5 110.338 O4 Mg3 O5 80.073
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability